Computational chemistry – Page 2
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FeatureWhy are computational chemists making up their data?
‘Synthetic data’ is being used in chemistry, but is it something we should worry about? Hayley Bennett explains
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ResearchLabs across the globe networked by AI discover state-of-the-art emitters for lasers
Demonstration shows how algorithms could organise timing and match specialist equipment to experiments
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WebinarExpanding AI and next generation simulation tools to accelerate scientific discovery
Learn how new AI and HPC capabilities will enable novel solutions to complex chemistry problems
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ResearchAI predicts vape flavours can break down into potentially harmful compounds when heated
Flavours may decompose into harmful carbonyls, alkenes and aromatics when heated
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NewsAre we rushing ahead with AI in the lab?
Patience will be key to making machine learning indispensable – and practical – for chemistry
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ArticleIf you think data is the new oil, you’re thinking too crudely
The differences are more important than the similarities
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ResearchAlgorithm designs proteins from scratch that can bind drugs and small molecules
Strategy could stop an overdose or produce an antidote to a poison
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ResearchSimulations track how MOFs adsorb water, one molecule at a time
‘You can almost drink our water model because it’s so realistic’
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ResearchBrewing better Belgian beer with artificial intelligence
Machine learning tool can predict a beer’s taste and quality and which flavour compounds could improve it
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ResearchModel explains why water can freeze at different temperatures
The research could have applications in snowmaking, cloud seeding and beyond
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ResearchAI could provide new approach to assessing chemical toxicity thresholds in aquatic organisms
Model showed excellent predicative ability and could cut animal testing in pollution research
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ResearchGPT-3 trained and tuned to predict molecular properties
A better understanding of Smiles helps GPT-3 recognise chemically relevant patterns
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ArticleMicrosoft’s AI and high-performance computing system powers new battery discovery
Azure Quantum Elements platform speeds up discovery of solid-state electrolyte from decades to weeks
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ResearchNew analysis raises doubts over autonomous lab’s materials ‘discoveries’
Experimental and computational issues flagged as researchers conclude that a fully automated lab failed to make new materials
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WebinarAccelerating materials discovery with HPC and AI
Explore how advancements in computing are accelerating the next frontier of scientific breakthroughs.
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ResearchFirst GPT-4-powered AI lab assistant independently directs key organic reactions
Large language model takes control after being prompted to do Suzuki and Sonogashira couplings
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ResearchComputer vision accelerates self-driving reaction workups from being automated to autonomous
Platform understands significance of solid residues, liquid levels, homogeneity, turbidity and colours
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OpinionCrystal prophecies
There’s no guarantee that making a thermodynamically feasible structure will be easy, or even possible
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ResearchAI flies solo to optimise an organic photovoltaic device
High-throughput workflow guided by artificial intelligence identifies parameters to maximise power conversion efficiency
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OpinionOne year on from ChatGPT’s launch does it offer hope or hype for science?
Chatbots could help chemists but their limitations need to be understood